2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline

C30H23FN2O — CID 163676636

IUPAC2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline
SMILESFc1ccc2c(c1)cc(C1CC1)n1nc(-c3ccc(C4=CC=CCC4)o3)c(-c3ccccc3)c21
InChIInChI=1S/C30H23FN2O/c31-23-13-14-24-22(17-23)18-25(19-11-12-19)33-30(24)28(21-9-5-2-6-10-21)29(32-33)27-16-15-26(34-27)20-7-3-1-4-8-20/h1-3,5-7,9-10,13-19H,4,8,11-12H2
InChIKeyJHGGDXHWLIJYCZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP8.16
Rot. Bonds4

About 2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline

2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline (PubChem CID 163676636) has the molecular formula C30H23FN2O and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline
PubChem CID163676636
Molecular FormulaC30H23FN2O
Molecular Weight446.53 g/mol
Exact Mass446.18
IUPAC Name2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline
SMILESFc1ccc2c(c1)cc(C1CC1)n1nc(-c3ccc(C4=CC=CCC4)o3)c(-c3ccccc3)c21
InChIInChI=1S/C30H23FN2O/c31-23-13-14-24-22(17-23)18-25(19-11-12-19)33-30(24)28(21-9-5-2-6-10-21)29(32-33)27-16-15-26(34-27)20-7-3-1-4-8-20/h1-3,5-7,9-10,13-19H,4,8,11-12H2
InChIKeyJHGGDXHWLIJYCZ-UHFFFAOYSA-N
XLogP8.16
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline (CID 163676636) is 2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline is Fc1ccc2c(c1)cc(C1CC1)n1nc(-c3ccc(C4=CC=CCC4)o3)c(-c3ccccc3)c21.
What is the InChIKey of 2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is JHGGDXHWLIJYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2O/c31-23-13-14-24-22(17-23)18-25(19-11-12-19)33-30(24)28(21-9-5-2-6-10-21)29(32-33)27-16-15-26(34-27)20-7-3-1-4-8-20/h1-3,5-7,9-10,13-19H,4,8,11-12H2.
What are the key properties of 2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline?
2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 446.53 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexa-1,3-dien-1-ylfuran-2-yl)-5-cyclopropyl-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 163676636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).